src/visitors/OtherVisitor.hpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * redistribute this software in source and binary code form, provided
 * that the following conditions are met:
 *
 * 1. Redistributions of source code must retain the above copyright
 *    notice, this list of conditions and the following disclaimer.
 *
 * 2. Redistributions in binary form must reproduce the above copyright
 *    notice, this list of conditions and the following disclaimer in the
 *    documentation and/or other materials provided with the
 *    distribution.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * arising out of the use of or inability to use software, even if the
 * University of Notre Dame has been advised of the possibility of
 * such damages.
 *
 * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
 * research, please cite the appropriate papers when you publish your
 * work.  Good starting points are:
 *                                                                      
 * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
 * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
 * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).          
 * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
 * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
 */
 
#ifndef VISITORS_OTHERVISITOR_HPP
#define VISITORS_OTHERVISITOR_HPP
#include <set>
#include <string>
#include <vector>

#include "visitors/BaseVisitor.hpp"
#include "primitives/StuntDouble.hpp"
#include "visitors/AtomData.hpp"
#include "selection/SelectionManager.hpp"
#include "selection/SelectionEvaluator.hpp"

namespace OpenMD {

  class SimInfo;


  class WrappingVisitor : public BaseVisitor{
  public:
    using BaseVisitor::visit; 
    WrappingVisitor(SimInfo* info, bool useCom = true) : BaseVisitor(), useCom_(useCom) {
      this->info = info;
      visitorName = "WrappingVisitor";
    }
    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);

    virtual const std::string toString();

    virtual void update();
    
  private:
    void internalVisit(StuntDouble* sd);
    SimInfo* info;    
    Vector3d origin_;
    bool useCom_;
  };


  class ReplicateVisitor : public BaseVisitor{
  public:
    using BaseVisitor::visit; 
    ReplicateVisitor(SimInfo* info, Vector3i opt);
    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);

    virtual const std::string toString();
  protected:
    void internalVisit(StuntDouble* sd);
    void replicate(std::vector<AtomInfo*>& infoList,  AtomData* data, const Mat3x3d& box);
    
  private:
    std::vector<Vector3i> dir;
    SimInfo* info;
    Vector3i replicateOpt;
  };

  class XYZVisitor : public BaseVisitor{
  public:
    using BaseVisitor::visit; 
    
    XYZVisitor(SimInfo* info);
    
    XYZVisitor(SimInfo* info, const std::string& script);
    
    virtual void visit(Atom* atom);
    virtual void visit(DirectionalAtom* datom);
    virtual void visit(RigidBody* rb);

    virtual void update();

    virtual const std::string toString();
    
    void writeFrame(std::ostream& outStream);    
    void clear() {frame.clear();}
    void doPositions(bool pos) {doPositions_ = pos;}
    void doVelocities(bool vel) {doVelocities_ = vel;}
    void doForces(bool frc) {doForces_ = frc;}
    void doVectors(bool vec) {doVectors_ = vec;}
    void doCharges(bool chg) {doCharges_ = chg;}
    void doElectricFields(bool efl) {doElectricFields_ = efl;}

  protected:
    void internalVisit(StuntDouble* sd);
    bool isSelected(StuntDouble* sd);

  private:  
    std::string trimmedName(const std::string& atomType);

    SimInfo* info;
    SelectionManager seleMan;
    SelectionEvaluator evaluator; 
    std::vector<std::string> frame;
    bool doPositions_;
    bool doVelocities_;
    bool doForces_;
    bool doVectors_;
    bool doCharges_;
    bool doElectricFields_;
  };


  class PrepareVisitor : public BaseVisitor{
  public:
    using BaseVisitor::visit; 
    PrepareVisitor() : BaseVisitor() {visitorName = "prepareVisitor";}

    virtual void visit(Atom* atom) {internalVisit(atom);}
    virtual void visit(DirectionalAtom* datom) {internalVisit(reinterpret_cast<Atom*>(datom));}
    virtual void visit(RigidBody* rb) {internalVisit(rb);}

    virtual const std::string toString();

  protected:
    void internalVisit(Atom* atom);
    void internalVisit(RigidBody* rb);
  };

  class WaterTypeVisitor : public BaseVisitor{
  public:
    using BaseVisitor::visit; 
    WaterTypeVisitor() ;
    virtual void visit(Atom* atom) {}
    virtual void visit(DirectionalAtom* datom) {}
    virtual void visit(RigidBody* rb);
    
    virtual const std::string toString();
    
  private:
    std::string trimmedName(const std::string& atomType);
    
    std::set<std::string> waterTypeList;
  };


}//namespace OpenMD
#endif //_OTHERVISITOR_H_
Revision:	1956
Committed:	Thu Dec 5 22:09:41 2013 UTC (11 years, 7 months ago) by gezelter
File size:	5838 byte(s)
Log Message:	More silencing of compiler warnings
#	Content
1	/*
2	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	*
4	* The University of Notre Dame grants you ("Licensee") a
5	* non-exclusive, royalty free, license to use, modify and
6	* redistribute this software in source and binary code form, provided
7	* that the following conditions are met:
8	*
9	* 1. Redistributions of source code must retain the above copyright
10	* notice, this list of conditions and the following disclaimer.
11	*
12	* 2. Redistributions in binary form must reproduce the above copyright
13	* notice, this list of conditions and the following disclaimer in the
14	* documentation and/or other materials provided with the
15	* distribution.
16	*
17	* This software is provided "AS IS," without a warranty of any
18	* kind. All express or implied conditions, representations and
19	* warranties, including any implied warranty of merchantability,
20	* fitness for a particular purpose or non-infringement, are hereby
21	* excluded. The University of Notre Dame and its licensors shall not
22	* be liable for any damages suffered by licensee as a result of
23	* using, modifying or distributing the software or its
24	* derivatives. In no event will the University of Notre Dame or its
25	* licensors be liable for any lost revenue, profit or data, or for
26	* direct, indirect, special, consequential, incidental or punitive
27	* damages, however caused and regardless of the theory of liability,
28	* arising out of the use of or inability to use software, even if the
29	* University of Notre Dame has been advised of the possibility of
30	* such damages.
31	*
32	* SUPPORT OPEN SCIENCE! If you use OpenMD or its source code in your
33	* research, please cite the appropriate papers when you publish your
34	* work. Good starting points are:
35	*
36	* [1] Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	* [2] Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	* [3] Sun, Lin & Gezelter, J. Chem. Phys. 128, 234107 (2008).
39	* [4] Kuang & Gezelter, J. Chem. Phys. 133, 164101 (2010).
40	* [5] Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41	*/
42
43	#ifndef VISITORS_OTHERVISITOR_HPP
44	#define VISITORS_OTHERVISITOR_HPP
45	#include <set>
46	#include <string>
47	#include <vector>
48
49	#include "visitors/BaseVisitor.hpp"
50	#include "primitives/StuntDouble.hpp"
51	#include "visitors/AtomData.hpp"
52	#include "selection/SelectionManager.hpp"
53	#include "selection/SelectionEvaluator.hpp"
54
55	namespace OpenMD {
56
57	class SimInfo;
58
59
60	class WrappingVisitor : public BaseVisitor{
61	public:
62	using BaseVisitor::visit;
63	WrappingVisitor(SimInfo* info, bool useCom = true) : BaseVisitor(), useCom_(useCom) {
64	this->info = info;
65	visitorName = "WrappingVisitor";
66	}
67	virtual void visit(Atom* atom);
68	virtual void visit(DirectionalAtom* datom);
69	virtual void visit(RigidBody* rb);
70
71	virtual const std::string toString();
72
73	virtual void update();
74
75	private:
76	void internalVisit(StuntDouble* sd);
77	SimInfo* info;
78	Vector3d origin_;
79	bool useCom_;
80	};
81
82
83	class ReplicateVisitor : public BaseVisitor{
84	public:
85	using BaseVisitor::visit;
86	ReplicateVisitor(SimInfo* info, Vector3i opt);
87	virtual void visit(Atom* atom);
88	virtual void visit(DirectionalAtom* datom);
89	virtual void visit(RigidBody* rb);
90
91	virtual const std::string toString();
92	protected:
93	void internalVisit(StuntDouble* sd);
94	void replicate(std::vector<AtomInfo>& infoList, AtomData data, const Mat3x3d& box);
95
96	private:
97	std::vector<Vector3i> dir;
98	SimInfo* info;
99	Vector3i replicateOpt;
100	};
101
102	class XYZVisitor : public BaseVisitor{
103	public:
104	using BaseVisitor::visit;
105
106	XYZVisitor(SimInfo* info);
107
108	XYZVisitor(SimInfo* info, const std::string& script);
109
110	virtual void visit(Atom* atom);
111	virtual void visit(DirectionalAtom* datom);
112	virtual void visit(RigidBody* rb);
113
114	virtual void update();
115
116	virtual const std::string toString();
117
118	void writeFrame(std::ostream& outStream);
119	void clear() {frame.clear();}
120	void doPositions(bool pos) {doPositions_ = pos;}
121	void doVelocities(bool vel) {doVelocities_ = vel;}
122	void doForces(bool frc) {doForces_ = frc;}
123	void doVectors(bool vec) {doVectors_ = vec;}
124	void doCharges(bool chg) {doCharges_ = chg;}
125	void doElectricFields(bool efl) {doElectricFields_ = efl;}
126
127	protected:
128	void internalVisit(StuntDouble* sd);
129	bool isSelected(StuntDouble* sd);
130
131	private:
132	std::string trimmedName(const std::string& atomType);
133
134	SimInfo* info;
135	SelectionManager seleMan;
136	SelectionEvaluator evaluator;
137	std::vector<std::string> frame;
138	bool doPositions_;
139	bool doVelocities_;
140	bool doForces_;
141	bool doVectors_;
142	bool doCharges_;
143	bool doElectricFields_;
144	};
145
146
147	class PrepareVisitor : public BaseVisitor{
148	public:
149	using BaseVisitor::visit;
150	PrepareVisitor() : BaseVisitor() {visitorName = "prepareVisitor";}
151
152	virtual void visit(Atom* atom) {internalVisit(atom);}
153	virtual void visit(DirectionalAtom* datom) {internalVisit(reinterpret_cast<Atom*>(datom));}
154	virtual void visit(RigidBody* rb) {internalVisit(rb);}
155
156	virtual const std::string toString();
157
158	protected:
159	void internalVisit(Atom* atom);
160	void internalVisit(RigidBody* rb);
161	};
162
163	class WaterTypeVisitor : public BaseVisitor{
164	public:
165	using BaseVisitor::visit;
166	WaterTypeVisitor() ;
167	virtual void visit(Atom* atom) {}
168	virtual void visit(DirectionalAtom* datom) {}
169	virtual void visit(RigidBody* rb);
170
171	virtual const std::string toString();
172
173	private:
174	std::string trimmedName(const std::string& atomType);
175
176	std::set<std::string> waterTypeList;
177	};
178
179
180	}//namespace OpenMD
181	#endif //_OTHERVISITOR_H_